(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase ID: 569549
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)noc(c1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H18N2O5/c1-10-6-13(18-24-10)17(21)19-5-4-12(14(20)8-19)11-2-3-15-16(7-11)23-9-22-15/h2-3,6-7,12,14,20H,4-5,8-9H2,1H3/t12-,14+/m0/s1
• InChIKey: WNLLABKPGQKRQC-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(5-methylisoxazol-3-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1186681
• LogD (pH = 7.4): 1.1186681
• Log P: 1.1186681
• Molar Refractivity: 84.9865 cm^3
• Polarizability: 32.174404 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.22
• LOG S: -2.73
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 2